Crystallography Open Database

Information card for entry 7063166

Preview

Coordinates	7063166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H15 N3 O
Calculated formula	C8 H15 N3 O
SMILES	O=C(N)C1CCN(C(=N)C)CC1
Title of publication	Piperidine and piperazine analogs in action: zinc(ii)-mediated formation of amidines
Authors of publication	Podjed, Nina; Košmrlj, Janez; Modec, Barbara
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	19
Pages of publication	8844 - 8859
a	4.9628 ± 0.0001 Å
b	12.4177 ± 0.0001 Å
c	7.5022 ± 0.0001 Å
α	90°
β	100.98 ± 0.001°
γ	90°
Cell volume	453.871 ± 0.012 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293205 (current)	2024-07-05	cif/ Updating files of 7063150, 7063151, 7063152, 7063153, 7063154, 7063155, 7063156, 7063157, 7063158, 7063159, 7063160, 7063161, 7063162, 7063163, 7063164, 7063165, 7063166, 7063167, 7063168, 7063169, 7063170, 7063171 Original log message: Adding full bibliography for 7063150--7063171.cif.	7063166.cif
291242	2024-04-17	cif/ Adding structures of 7063150, 7063151, 7063152, 7063153, 7063154, 7063155, 7063156, 7063157, 7063158, 7063159, 7063160, 7063161, 7063162, 7063163, 7063164, 7063165, 7063166, 7063167, 7063168, 7063169, 7063170, 7063171 via cif-deposit CGI script.	7063166.cif